ChemSpider 2D Image | 3-[Allyl(4-fluorophenyl)sulfamoyl]-4-chloro-N-cyclopropylbenzamide | C19H18ClFN2O3S

3-[Allyl(4-fluorophenyl)sulfamoyl]-4-chloro-N-cyclopropylbenzamide

  • Molecular FormulaC19H18ClFN2O3S
  • Average mass408.874 Da
  • Monoisotopic mass408.071075 Da
  • ChemSpider ID3989955

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[Allyl(4-fluorophenyl)sulfamoyl]-4-chloro-N-cyclopropylbenzamide [ACD/IUPAC Name]
3-[Allyl(4-fluorophényl)sulfamoyl]-4-chloro-N-cyclopropylbenzamide [French] [ACD/IUPAC Name]
3-[Allyl(4-fluorphenyl)sulfamoyl]-4-chlor-N-cyclopropylbenzamid [German] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-cyclopropyl-3-[[(4-fluorophenyl)-2-propen-1-ylamino]sulfonyl]- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06904835 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.01
ACD/KOC (pH 5.5): 1159.37
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.01
ACD/KOC (pH 7.4): 1159.37
Polar Surface Area: 75 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 287.1±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 8.69E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1844
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2294
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1972
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.16E-007 Pa (8.69E-010 mm Hg)
  Log Koa (Koawin est  ): 14.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.9 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2417 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4157
      Log Koc:  3.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.056 (BCF = 1137)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+008  hours   (1.298E+007 days)
    Half-Life from Model Lake : 3.399E+009  hours   (1.416E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00701         4.55         1000       
   Water     3.41            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  12.6            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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